Sentence examples for computer-aided docking from inspiring English sources

Full details are presented here, including the structure activity relationship (SAR) studies, the chemistry of these compounds, and the pharmacokinetic data and the computer-aided docking study of 10 with hiNOS.

Significantly, a computer-aided docking simulation and protein sequence alignment identified conserved residues in the stem region of HA2 as the possible binding site of S-KKWK, which may be employed as a potential drug target for designing anti-IAVs with a broad-spectrum of activity.

Computer-aided docking simulation was performed by Surflex-Dock (Tripos, St . Louis MO).

We next turned to computer-aided docking and fitting.

For computer-aided docking, SYBYL-X 1.3 was used to prepare the 2XKK crystal structure for ligand docking.

The 3- aminomethyl pyrrolidinyl group at position C-7 was capable of forming binding interactions with GyrB-Glu466, as indicated by inspection of crystal structures, computer-aided docking, and measurement of cleaved-complex formation with mutant and wild-type GyrB proteins.

Using structure-based drug design based on computer-aided molecular docking, the isophthalamide ring of 2 was replaced with a 1,4-dihydropyridine ring as a brain-targeting strategy.

Substructure screening, computer-aided ligand docking, binding free energy calculations, and partial interaction energy analyses were performed successively to identify chemical compounds which could serve as different scaffolds from known β-secretase inhibitors for future drug design.

The structure activity relationship (SAR) study and computer aided docking study of the most optimized structure 4 with human iNOS will also be reported.

Computer-aided screening using well adjusted docking program allowed us to shorten this stage of the study.

We performed computer-aided molecular design employing our own docking program and used the strategy of stepwise experimental screening for the estimation of antithrombin and anticoagulant activities of the compounds with the best scoring functions.